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IBS-ZINC05243496

 MMsINC code: MMs01933332
Type: Neutral
Formula: C19H17ClN2O4
SMILES:   Clc1cc2c(OC(=O)C=C2C)cc1OC(C(=O)NCc1ncccc1)C
InChI:   InChI=1/C19H17ClN2O4/c1-11-7-18(23)26-16-9-17(15(20)8-14(11)16)25-12(2)19(24)22-10-13-5-3-4-6-21-13/h3-9,12H,10H2,1-2H3,(H,22,24)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=100.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.808 g/mol  logS: -5.04853  SlogP: 3.4074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390676  Sterimol/B1: 3.22394  Sterimol/B2: 4.32101  Sterimol/B3: 5.34434
  Sterimol/B4: 5.95639  Sterimol/L: 18.954 
 
 Surface and Volume Properties
  Accessible surface: 629.464  Positive charged surface: 347.506  Negative charged surface: 281.958  Volume: 333.25
  Hydrophobic surface: 482.068  Hydrophilic surface: 147.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.